Record Information
Version1.0
Creation date2010-04-08 22:07:59 UTC
Update date2015-07-20 22:20:10 UTC
Primary IDFDB008244
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePeracetic acid
DescriptionBleaching agent for food starch. Component of antimicrobial washes for poultry carcasses and fruit Peracetic acid (also known as peroxyacetic acid, or PAA), is a organic compound with the formula CH3CO3H. This organic peroxide is a colorless liquid with a characteristic acrid odor reminiscent of acetic acid. It can be highly corrosive.; Peracetic acid can be used as a bleaching agent especially for Kraft pulp. It is used at weakly acidic pH and relatively low temperature. It is a relative efficient and selective bleaching agent, and it is often used as an alternative to chlorine dioxide and elemental chlorine in totally chlorine free bleaching sequences (TCF). It is however relatively expensive, and is difficult to store due to its high reactivity. This has limited its use.; Peracetic acid is a much weaker acid than the parent acetic acid, with a pKa of 8.2.; Peracetic acid is an ideal antimicrobial agent due to its high oxidizing potential. It is broadly effective against microorganisms and is not deactivated by catalase and peroxidase, the enzymes that break down hydrogen peroxide. It also breaks down in food to safe and environmentally friendly residues (acetic acid and hydrogen peroxide), and therefore can be used in non-rinse applications. It can be used over a wide temperature range (0-40 °C), wide pH range (3.0-7.5), in clean-in-place (CIP) processes, in hard water conditions, and is not affected by protein residues.
CAS Number79-21-0
Structure
Thumb
Synonyms
SynonymSource
AcecideKegg
PeracetateGenerator
Acetic peroxideHMDB
Acetyl hydroperoxideHMDB
EstosterilHMDB
Ethaneperoxoic acid, 9ciHMDB
Hydroperoxide, acetylHMDB
Monoperacetic acidHMDB
Osbon acHMDB
Peroxacetic acidHMDB
Peroxoacetic acidHMDB
Peroxyacetic acidHMDB
Acid, peroxyaceticMeSH
Desoxone 1MeSH
DialaxMeSH
Desoxone1MeSH
Zinc peracetateMeSH
Desoxone-1MeSH
Peracetate, sodiumMeSH
Peracetic acid, sodium saltMeSH
Peroxyethanoic acidMeSH
Acid, peraceticMeSH
Acid, peroxyethanoicMeSH
Peracetate, zincMeSH
Sodium peracetateMeSH
Ethaneperoxoic acid, 9CIdb_source
Osbon ACdb_source
Predicted Properties
PropertyValueSource
Water Solubility366 g/LALOGPS
logP-0.7ALOGPS
logP-0.3ChemAxon
logS0.68ALOGPS
pKa (Strongest Acidic)7.69ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity14.28 m³·mol⁻¹ChemAxon
Polarizability6.17 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H4O3
IUPAC nameethaneperoxoic acid
InChI IdentifierInChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
InChI KeyKFSLWBXXFJQRDL-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OO
Average Molecular Weight76.0514
Monoisotopic Molecular Weight76.016043994
Classification
Description belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPeroxycarboxylic acids and derivatives
Direct ParentPeroxycarboxylic acids
Alternative Parents
Substituents
  • Acetate salt
  • Peroxycarboxylic acid
  • Hydroperoxide
  • Carboxylic acid salt
  • Peroxol
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 31.59%; H 5.30%; O 63.11%DFC
Melting PointFp 0.1°DFC
Boiling PointBp 105°DFC
Experimental Water Solubility1000 mg/mL at 25 oCMERCK INDEX (1996)
Experimental logPNot Available
Experimental pKapKa 8.2 (20°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9000000000-94eed572be142ec27866View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-6553de695926eae56bb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9000000000-c5195a41a03f01b522a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-81afd8be5810c1213bbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-6f900775011609e71295View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-b32c4a1beda61a24f8daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-8875ee5443dc73ad8e9bView in MoNA
ChemSpider ID6336
ChEMBL IDCHEMBL444965
KEGG Compound IDNot Available
Pubchem Compound ID6585
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31608
CRC / DFC (Dictionary of Food Compounds) IDDDW29-U:DDW29-U
EAFUS ID2939
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDF50
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPeracetic_acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference